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Reinforcement learning (RL)-based methods have achieved significant success in managing grid-interactive efficient buildings (GEBs). However, RL does not carry intrinsic guarantees of constraint satisfaction, which may lead to severe safety…
We propose and justify a new approach for fast calculation of the electrostatic interaction energy of clusters of charged particles in constrained energy minimization in the framework of rigid protein-ligand docking. Our ``blind search''…
Interconnection and damping assignment passivity-based control scheme has been used to stabilize many physical systems such as underactuated mechanical systems through total energy shaping. In this method, some partial differential…
Free energy perturbation (FEP) is considered the gold-standard simulation method for estimating small molecule binding affinity, a quantity of vital importance to drug discovery. The accuracy of FEP critically depends on an accurate model…
We address the problem of constructing accurate mathematical models of the dynamics of complex systems projected on a collective variable. To this aim we introduce a conceptually simple yet effective algorithm for estimating the parameters…
When studying high-dimensional dynamical systems such as macromolecules, quantum systems and polymers, a prime concern is the identification of the most probable states and their stationary probabilities or free energies. Often, these…
We present the Branch-and-Bound Performance Estimation Programming (BnB-PEP), a unified methodology for constructing optimal first-order methods for convex and nonconvex optimization. BnB-PEP poses the problem of finding the optimal…
With the growth of data, it is more important than ever to develop an efficient and robust method for solving the consistent matrix equation AXB=C. The randomized Kaczmarz (RK) method has received a lot of attention because of its…
Free energy perturbation (FEP) is frequently used to evaluate the free energy change of a biological process, e.g. the drug binding free energy or the ligand solvation free energy. Due to the sampling inefficiency, FEP is often employed…
Efficient algorithms for the calculation of minimum energy paths of magnetic transitions are implemented within the geodesic nudged elastic band (GNEB) approach. While an objective function is not available for GNEB and a traditional line…
This paper presents a new approach to predict the occupancy for building energy systems (BES). A Gaussian Process (GP) is used to model the occupancy and is represented as a state space model that is equivalent to the full GP if Kalman…
We will derive here the relaxation behavior of a simple quantum random matrix model. The aim is to derive the effective equations which rise when a random matrix interaction is taken in the weak coupling limit. The physical situation this…
We present a general method for obtaining the exact static solutions and collective excitation frequencies of a trapped Bose-Einstein condensate (BEC) with dipolar atomic interactions in the Thomas-Fermi regime. The method incorporates…
Studies on quantum algorithms for ground state energy estimation often assume perfect ground state preparation; however, in reality the initial state will have imperfect overlap with the true ground state. Here we address that problem in…
The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free energy difference between two states. To achieve this, TFEP…
Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to…
Renewable energy resources and power electronics-interfaced loads introduce fast dynamics in distribution networks. These dynamics cannot be regulated by slow conventional solutions and require fast controllable energy resources such as…
Hypocoercivity methods are applied to linear kinetic equations without any space confinement, when local equilibria have a sub-exponential decay. By Nash type estimates, global rates of decay are obtained, which reflect the behavior of the…
Energy-based fragmentation methods approximate the potential energy of a molecular system as a sum of contribution terms built from the energies of particular subsystems. Some such methods reduce to truncations of the many-body expansion…
We develop a new method for proving hypocoercivity for a large class of linear kinetic equations with only one conservation law. Local mass conservation is assumed at the level of the collision kernel, while transport involves a confining…